11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione

C72H60O2 — CID 102040458

About 11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione

11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione (PubChem CID 102040458) has the molecular formula C72H60O2 and a molecular weight of 957.27 g/mol. Its IUPAC name is 11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione.

Molecular Properties

• Compound Name: 11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione
• PubChem CID: 102040458
• Molecular Formula: C72H60O2
• Molecular Weight: 957.27 g/mol
• Exact Mass: 956.46
• IUPAC Name: 11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione
• SMILES: CC(C)(C)c1cc(-c2c3ccccc3c3c4c2c(=O)c2cc5ccccc5c5c2c4c2c4c(cc6ccccc6c43)c(=O)c3c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc4c5c32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C72H60O2/c1-69(2,3)41-29-39(30-42(35-41)70(4,5)6)53-47-25-17-19-27-49(47)57-55-45-23-15-14-22-38(45)34-52-60(55)62-61-59-51(67(73)65(53)63(57)61)33-37-21-13-16-24-46(37)56(59)58-50-28-20-18-26-48(50)54(66(64(58)62)68(52)74)40-31-43(71(7,8)9)36-44(32-40)72(10,11)12/h13-36H,1-12H3
• InChIKey: NGNBKPFAFWOGMM-UHFFFAOYSA-N
• XLogP: 19.37
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.27
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione?

The IUPAC name of 11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione (CID 102040458) is 11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione.

What is the SMILES notation for 11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione?

The canonical SMILES for 11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione is CC(C)(C)c1cc(-c2c3ccccc3c3c4c2c(=O)c2cc5ccccc5c5c2c4c2c4c(cc6ccccc6c43)c(=O)c3c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc4c5c32)cc(C(C)(C)C)c1.

What is the InChIKey of 11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione?

The InChIKey is NGNBKPFAFWOGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60O2/c1-69(2,3)41-29-39(30-42(35-41)70(4,5)6)53-47-25-17-19-27-49(47)57-55-45-23-15-14-22-38(45)34-52-60(55)62-61-59-51(67(73)65(53)63(57)61)33-37-21-13-16-24-46(37)56(59)58-50-28-20-18-26-48(50)54(66(64(58)62)68(52)74)40-31-43(71(7,8)9)36-44(32-40)72(10,11)12/h13-36H,1-12H3.

What are the key properties of 11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione?

11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione has a molecular weight of 957.27 g/mol, XLogP of 19.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,30-bis(3,5-ditert-butylphenyl)dodecacyclo[21.19.1.12,14.03,12.04,41.05,10.016,21.024,29.031,43.033,42.035,40.022,44]tetratetraconta-1(42),2,4(41),5,7,9,11,14,16,18,20,22(44),23(43),24,26,28,30,33,35,37,39-henicosaene-13,32-dione is sourced from PubChem (CID 102040458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).